smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1CN(Cc2ccc(F)c(F)c2[O-])C[C@H](C)O1 ZINC000703562879 809668561 /nfs/dbraw/zinc/66/85/61/809668561.db2.gz KRQSYSBIRDHDDT-IUCAKERBSA-N -1 0 257.280 2.280 20 10 CECDRM CN(C)c1cccc(-c2noc(-c3cc([O-])[nH]c(=O)c3)n2)c1 ZINC001212566217 809696726 /nfs/dbraw/zinc/69/67/26/809696726.db2.gz JOJPUHSZKMHMLB-UHFFFAOYSA-N -1 0 298.302 2.276 20 10 CECDRM Cc1ccc(O)c(CNC(=O)c2s[n-]c(=O)c2Cl)c1 ZINC001147956439 814517972 /nfs/dbraw/zinc/51/79/72/814517972.db2.gz DMHDSPNJVWSJPF-UHFFFAOYSA-N -1 0 298.751 2.446 20 10 CECDRM [O-]c1c(F)ccc(F)c1CN1CC[C@]12CCOC2 ZINC001139686588 816083156 /nfs/dbraw/zinc/08/31/56/816083156.db2.gz BNLOTAPIRWRHKX-CYBMUJFWSA-N -1 0 255.264 2.035 20 10 CECDRM C[C@@H]1CN(Cc2c([O-])cc(F)cc2F)C[C@@H](C)O1 ZINC001140579651 816289193 /nfs/dbraw/zinc/28/91/93/816289193.db2.gz BMDYGCMIWCXSEY-RKDXNWHRSA-N -1 0 257.280 2.280 20 10 CECDRM CCOC(=O)N1CCN(Cc2cccc(Cl)c2[O-])CC1 ZINC000183465963 368628224 /nfs/dbraw/zinc/62/82/24/368628224.db2.gz GXDFTEMCGFNGIH-UHFFFAOYSA-N -1 0 298.770 2.320 20 10 CECDRM C[C@H]1CN(Cc2cc(Cl)c(F)cc2[O-])CCO1 ZINC000294878611 378024715 /nfs/dbraw/zinc/02/47/15/378024715.db2.gz KSGUFZNZCCTTTM-QMMMGPOBSA-N -1 0 259.708 2.405 20 10 CECDRM CCOC[C@@H]1CN(Cc2cccc(Cl)c2[O-])CCO1 ZINC000529666975 380183389 /nfs/dbraw/zinc/18/33/89/380183389.db2.gz PPUIMNOSXXPKIO-LBPRGKRZSA-N -1 0 285.771 2.283 20 10 CECDRM O=C([O-])C1CC[NH+](Cc2cc(Cl)cc(F)c2[O-])CC1 ZINC000821511841 598181497 /nfs/dbraw/zinc/18/14/97/598181497.db2.gz RTBHWKPFXKGXFO-UHFFFAOYSA-N -1 0 287.718 2.481 20 10 CECDRM CCCN(Cc1ccccc1O)C(=O)C[C@H](C)NC(=O)[O-] ZINC000826912324 603547321 /nfs/dbraw/zinc/54/73/21/603547321.db2.gz XBOJSZATFSQOMY-NSHDSACASA-N -1 0 294.351 2.177 20 10 CECDRM C[C@@H]1C[N@H+](Cc2cc(Cl)cc(F)c2[O-])C[C@H]1C(=O)[O-] ZINC000833629707 605247513 /nfs/dbraw/zinc/24/75/13/605247513.db2.gz LOOUTVMDJPUMCX-GMSGAONNSA-N -1 0 287.718 2.337 20 10 CECDRM CN(CC(=O)NC(C)(C)C)Cc1cc(F)cc(F)c1[O-] ZINC000893910829 629042345 /nfs/dbraw/zinc/04/23/45/629042345.db2.gz NSBMDZNVYSYGJH-UHFFFAOYSA-N -1 0 286.322 2.017 20 10 CECDRM C[C@H](O)CN(Cc1cc(F)cc(F)c1[O-])CC(F)F ZINC000894913731 629751391 /nfs/dbraw/zinc/75/13/91/629751391.db2.gz CWYDYZJORCHWAN-ZETCQYMHSA-N -1 0 281.249 2.118 20 10 CECDRM [O-]c1cc(F)c(Cl)cc1CN1CCCn2nncc2C1 ZINC000895755309 630331231 /nfs/dbraw/zinc/33/12/31/630331231.db2.gz HBPGHQFQPPPOOC-UHFFFAOYSA-N -1 0 296.733 2.182 20 10 CECDRM CCC[N@H+](CC(=O)[O-])Cc1c([O-])ccc(Cl)c1F ZINC000840997839 631346339 /nfs/dbraw/zinc/34/63/39/631346339.db2.gz YEPSZCNHMIHAQT-UHFFFAOYSA-N -1 0 275.707 2.481 20 10 CECDRM [O-]c1cc(F)c(Cl)cc1CN1CC[C@@H](O)[C@H](F)C1 ZINC000898188596 632102385 /nfs/dbraw/zinc/10/23/85/632102385.db2.gz OCRWLASQRALJFU-GHMZBOCLSA-N -1 0 277.698 2.089 20 10 CECDRM [O-]c1cc(F)c(Cl)cc1CN1CCC2(C1)OCCO2 ZINC000816502725 633402313 /nfs/dbraw/zinc/40/23/13/633402313.db2.gz NEYDMWGDISHNAO-UHFFFAOYSA-N -1 0 287.718 2.134 20 10 CECDRM Cc1nnc(CN(C)Cc2cccc(Cl)c2[O-])o1 ZINC000827039304 636194553 /nfs/dbraw/zinc/19/45/53/636194553.db2.gz NUGDLOHVRRVSIP-UHFFFAOYSA-N -1 0 267.716 2.369 20 10 CECDRM COC(=O)[C@](C)(CCF)NCc1cccc(Cl)c1[O-] ZINC000827353153 636302392 /nfs/dbraw/zinc/30/23/92/636302392.db2.gz ZZLJQZYIULPTHO-ZDUSSCGKSA-N -1 0 289.734 2.427 20 10 CECDRM CCCN(Cc1ccccc1O)C(=O)[C@@H]1CC[C@@H]1C(=O)[O-] ZINC000911324068 638274559 /nfs/dbraw/zinc/27/45/59/638274559.db2.gz QZARLYWDUXRWKC-OLZOCXBDSA-N -1 0 291.347 2.242 20 10 CECDRM CC(C)[C@H](C)C(=O)N(CC(=O)[O-])Cc1ccccc1O ZINC000911486496 638302598 /nfs/dbraw/zinc/30/25/98/638302598.db2.gz OLEAGRYFWQHHCD-NSHDSACASA-N -1 0 279.336 2.098 20 10 CECDRM CC(C)(C)/C=C/C(=O)N(CC(=O)[O-])Cc1ccccc1O ZINC000911487426 638302671 /nfs/dbraw/zinc/30/26/71/638302671.db2.gz TWKRUWVFDMCWNT-CMDGGOBGSA-N -1 0 291.347 2.408 20 10 CECDRM CC[C@@H]([NH2+]Cc1c([O-])ccc(Cl)c1F)C(=O)[O-] ZINC000843039319 640246173 /nfs/dbraw/zinc/24/61/73/640246173.db2.gz PIFXOSFBIAYMSJ-MRVPVSSYSA-N -1 0 261.680 2.138 20 10 CECDRM CC[C@H]([NH2+]Cc1cc(Cl)c(F)cc1[O-])C(=O)[O-] ZINC000843040284 640248066 /nfs/dbraw/zinc/24/80/66/640248066.db2.gz UBUMHWKZHAIRNP-VIFPVBQESA-N -1 0 261.680 2.138 20 10 CECDRM COC1(C(=O)NCc2cc(Cl)cc(Cl)c2[O-])CC1 ZINC000843889829 640551080 /nfs/dbraw/zinc/55/10/80/640551080.db2.gz PWXQEXUBDHNWBP-UHFFFAOYSA-N -1 0 290.146 2.494 20 10 CECDRM COC(=O)[C@@H](NCc1ccc(F)c(F)c1[O-])C(C)(C)C ZINC000877169808 650608253 /nfs/dbraw/zinc/60/82/53/650608253.db2.gz GYIFRSHLVSZBFT-GFCCVEGCSA-N -1 0 287.306 2.348 20 10 CECDRM CC(C)n1cnnc1CN(C)Cc1ccc(F)c(F)c1[O-] ZINC000877547706 650781111 /nfs/dbraw/zinc/78/11/11/650781111.db2.gz HJTFHOBRAXPXAS-UHFFFAOYSA-N -1 0 296.321 2.475 20 10 CECDRM CCC(F)(F)CNCc1cc([N+](=O)[O-])ccc1[O-] ZINC000858259615 645102078 /nfs/dbraw/zinc/10/20/78/645102078.db2.gz WCLFRSXBUJYMFO-UHFFFAOYSA-N -1 0 260.240 2.435 20 10 CECDRM CC(=O)c1cc(O)ccc1[N-]S(=O)(=O)c1ccc(C)o1 ZINC000766047882 645840943 /nfs/dbraw/zinc/84/09/43/645840943.db2.gz MOFWSJQTYQXFJE-UHFFFAOYSA-N -1 0 295.316 2.297 20 10 CECDRM CC(=O)c1cc(=O)n(-c2ccc(Cl)cc2C)[n-]1 ZINC000871944788 649222808 /nfs/dbraw/zinc/22/28/08/649222808.db2.gz RUFXAXVUPDACLX-UHFFFAOYSA-N -1 0 250.685 2.330 20 10 CECDRM CC(=O)c1cc(=O)n(-c2cccc(C(F)(F)F)c2)[n-]1 ZINC000871946984 649222894 /nfs/dbraw/zinc/22/28/94/649222894.db2.gz MIYIYCMIGHUMBY-UHFFFAOYSA-N -1 0 270.210 2.387 20 10 CECDRM O=C(COC1CC1)NCc1cc(Cl)cc(Cl)c1[O-] ZINC000880004782 651372790 /nfs/dbraw/zinc/37/27/90/651372790.db2.gz XRTGYJUOEOKUGB-UHFFFAOYSA-N -1 0 290.146 2.494 20 10 CECDRM COC(=O)[C@@H]1C[C@H](F)CN1Cc1cccc(Cl)c1[O-] ZINC001231909805 807197065 /nfs/dbraw/zinc/19/70/65/807197065.db2.gz JBVMSSSTKQLEIV-ONGXEEELSA-N -1 0 287.718 2.131 20 10 CECDRM CC1(C)COCCN1Cc1c([O-])cc(F)cc1F ZINC001140583445 816292476 /nfs/dbraw/zinc/29/24/76/816292476.db2.gz HBFOXAJFXMKXBD-UHFFFAOYSA-N -1 0 257.280 2.281 20 10 CECDRM CC(C)(C)[C@@H]1C[C@H](NC(=O)c2cccc(O)c2O)CCO1 ZINC000279833115 375004281 /nfs/dbraw/zinc/00/42/81/375004281.db2.gz NLPJMUYKDWDPCR-MFKMUULPSA-N -1 0 293.363 2.421 20 10 CECDRM Cc1cc([N-]S(=O)(=O)C(F)(F)F)c(C)cc1O ZINC000584642102 400613070 /nfs/dbraw/zinc/61/30/70/400613070.db2.gz DSXZRBBDKLOMJO-UHFFFAOYSA-N -1 0 269.244 2.271 20 10 CECDRM C[C@H](N[C@@H](C)c1ccc(F)c(F)c1[O-])c1ncn(C)n1 ZINC000277003737 263039285 /nfs/dbraw/zinc/03/92/85/263039285.db2.gz ZRMPFPTYKFMOIF-YUMQZZPRSA-N -1 0 282.294 2.211 20 10 CECDRM COCCN(CCCC(=O)[O-])c1ccc(OC)c(OC)c1 ZINC000269663290 523693978 /nfs/dbraw/zinc/69/39/78/523693978.db2.gz UWASHKAWMFXGCZ-UHFFFAOYSA-N -1 0 297.351 2.021 20 10 CECDRM CCOc1ccc(CN[C@@H](C)c2nc(C)no2)c(O)c1 ZINC000729684415 574490684 /nfs/dbraw/zinc/49/06/84/574490684.db2.gz OYZUELPWPJATPH-VIFPVBQESA-N -1 0 277.324 2.333 20 10 CECDRM O=[N+]([O-])c1cc(Cl)cc(CNCc2cocn2)c1[O-] ZINC000730819550 574578919 /nfs/dbraw/zinc/57/89/19/574578919.db2.gz YGTPZYFRMHAMSW-UHFFFAOYSA-N -1 0 283.671 2.232 20 10 CECDRM CN(Cc1ccccc1O)C(=O)CCC(C)(C)NC(=O)[O-] ZINC000739715858 574932240 /nfs/dbraw/zinc/93/22/40/574932240.db2.gz RUOSJIMADYFIRO-UHFFFAOYSA-N -1 0 294.351 2.177 20 10 CECDRM CN(Cc1ccccc1O)C(=O)c1ccc(C(=O)[O-])cc1 ZINC000746334926 575155001 /nfs/dbraw/zinc/15/50/01/575155001.db2.gz DJNSQTZGOVFCLU-UHFFFAOYSA-N -1 0 285.299 2.363 20 10 CECDRM O=C([O-])C[C@@H]1CCC[N@H+](Cc2cccc(F)c2[O-])C1 ZINC000821515688 598212145 /nfs/dbraw/zinc/21/21/45/598212145.db2.gz MKICEGFMYMCJQS-JTQLQIEISA-N -1 0 267.300 2.218 20 10 CECDRM O=C([O-])N1CCC[N@@H+](Cc2c(O)cccc2Cl)CC1 ZINC000834110897 605477612 /nfs/dbraw/zinc/47/76/12/605477612.db2.gz XPWHCKRRKLIAHG-UHFFFAOYSA-N -1 0 284.743 2.231 20 10 CECDRM O=C([O-])[C@@H]1CC12CC[NH+](Cc1cccc(F)c1[O-])CC2 ZINC000833771435 605483256 /nfs/dbraw/zinc/48/32/56/605483256.db2.gz FLVNTWXUPMHESW-NSHDSACASA-N -1 0 279.311 2.218 20 10 CECDRM C[C@@H]1[C@@H](C)[N@H+](Cc2cccc(F)c2[O-])CCN1C(=O)[O-] ZINC000833827362 605638495 /nfs/dbraw/zinc/63/84/95/605638495.db2.gz LAJRRXOZKHQWPU-NXEZZACHSA-N -1 0 282.315 2.104 20 10 CECDRM C[C@@H]1[C@H](C)[N@H+](Cc2cccc(F)c2[O-])CCN1C(=O)[O-] ZINC000833827367 605638666 /nfs/dbraw/zinc/63/86/66/605638666.db2.gz LAJRRXOZKHQWPU-VHSXEESVSA-N -1 0 282.315 2.104 20 10 CECDRM O=C(NCc1cccc(Cl)c1O)[C@@H]1C[C@H]1c1c[nH]cn1 ZINC000890761338 622931128 /nfs/dbraw/zinc/93/11/28/622931128.db2.gz OTULQMYMLWIMAE-NXEZZACHSA-N -1 0 291.738 2.189 20 10 CECDRM CCN1C(=O)C(C)(C)N[C@H]1c1cccc(Cl)c1[O-] ZINC000840833217 623411819 /nfs/dbraw/zinc/41/18/19/623411819.db2.gz LYZCVSUOWHDJTJ-LLVKDONJSA-N -1 0 268.744 2.275 20 10 CECDRM CCOC(=O)CN(C)Cc1cc(Cl)c(F)cc1[O-] ZINC000294793476 627970356 /nfs/dbraw/zinc/97/03/56/627970356.db2.gz CRZBDQFMYFCKFD-UHFFFAOYSA-N -1 0 275.707 2.180 20 10 CECDRM COC(=O)CN(Cc1cc(F)cc(F)c1[O-])C(C)C ZINC000893959031 629065516 /nfs/dbraw/zinc/06/55/16/629065516.db2.gz RDHYEZZCWWXVGE-UHFFFAOYSA-N -1 0 273.279 2.054 20 10 CECDRM C[C@H]1OCC[C@]12CN(Cc1cc(F)cc(F)c1[O-])CCO2 ZINC000894603521 629549449 /nfs/dbraw/zinc/54/94/49/629549449.db2.gz ZJNMPHYIKJQCKE-BMIGLBTASA-N -1 0 299.317 2.050 20 10 CECDRM [O-]c1cc(F)c(Cl)cc1CN1CC[C@@](F)(CO)C1 ZINC000816601131 633420734 /nfs/dbraw/zinc/42/07/34/633420734.db2.gz SJDLNWKUWVBZSB-LBPRGKRZSA-N -1 0 277.698 2.091 20 10 CECDRM [O-]c1ccc(Cl)c(F)c1CN1CC[C@H](O)C(F)(F)C1 ZINC000826958438 636173126 /nfs/dbraw/zinc/17/31/26/636173126.db2.gz PYGNBZNFMNBXPR-JTQLQIEISA-N -1 0 295.688 2.387 20 10 CECDRM COC(=O)[C@@](C)(CCF)NCc1cccc(Cl)c1[O-] ZINC000827353152 636301777 /nfs/dbraw/zinc/30/17/77/636301777.db2.gz ZZLJQZYIULPTHO-CYBMUJFWSA-N -1 0 289.734 2.427 20 10 CECDRM [O-]c1c(F)c(F)ccc1CN(CCCO)CC(F)(F)F ZINC000876684350 650398192 /nfs/dbraw/zinc/39/81/92/650398192.db2.gz CQKUKVPIQNNMCP-UHFFFAOYSA-N -1 0 299.239 2.417 20 10 CECDRM C[C@H](CC(=O)[O-])CC(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000061836192 639725401 /nfs/dbraw/zinc/72/54/01/639725401.db2.gz WEYYQMFSRCWNQX-LBPRGKRZSA-N -1 0 292.379 2.212 20 10 CECDRM O=C([O-])c1cnc(NCc2ccc(N3CCCC3)cc2)nc1 ZINC000844207397 640632092 /nfs/dbraw/zinc/63/20/92/640632092.db2.gz DCYUKJFIOTYUGZ-UHFFFAOYSA-N -1 0 298.346 2.387 20 10 CECDRM CN(CCC[C@H]1CCOC1)c1ccc(OCC(=O)[O-])cc1 ZINC000846279827 641255715 /nfs/dbraw/zinc/25/57/15/641255715.db2.gz MUZARWITIWZYTP-ZDUSSCGKSA-N -1 0 293.363 2.403 20 10 CECDRM Cc1ccc2c(c1)C(=O)N[C@@H](c1cc([N+](=O)[O-])ccc1[O-])N2 ZINC000877864255 650932606 /nfs/dbraw/zinc/93/26/06/650932606.db2.gz OKXGDNKOWCSAGZ-AWEZNQCLSA-N -1 0 299.286 2.463 20 10 CECDRM CCc1ncc(S(=O)(=O)[N-]c2ccc(O)cc2)s1 ZINC000763372587 645539438 /nfs/dbraw/zinc/53/94/38/645539438.db2.gz CTFUUAPLFLFWOX-UHFFFAOYSA-N -1 0 284.362 2.212 20 10 CECDRM CC(=O)c1cc(=O)n(-c2cccc3c2CCCC3)[n-]1 ZINC000871949289 649223667 /nfs/dbraw/zinc/22/36/67/649223667.db2.gz VVVWEYGDYXMFCQ-UHFFFAOYSA-N -1 0 256.305 2.247 20 10 CECDRM O=C([O-])[C@H]1CCC[N@H+](Cc2cccc(Cl)c2[O-])C1 ZINC000874044324 649740393 /nfs/dbraw/zinc/74/03/93/649740393.db2.gz ACYCUNYWZFDXGH-JTQLQIEISA-N -1 0 269.728 2.342 20 10 CECDRM C[C@@H]1CN(Cc2cccc(Br)c2[O-])CCO1 ZINC000132476389 652523297 /nfs/dbraw/zinc/52/32/97/652523297.db2.gz HQZPVZDCZQGXSZ-SECBINFHSA-N -1 0 286.169 2.375 20 10 CECDRM [O-]c1c(CN2CCO[C@@H](C(F)(F)F)C2)ccc(F)c1F ZINC000703437869 809652396 /nfs/dbraw/zinc/65/23/96/809652396.db2.gz OBNLWXYSJGFBDP-SECBINFHSA-N -1 0 297.223 2.434 20 10 CECDRM N[C@@]1(C(F)(F)F)CCN(Cc2c(F)ccc(F)c2[O-])C1 ZINC001206229796 816072174 /nfs/dbraw/zinc/07/21/74/816072174.db2.gz RNNUQMQGODNAHW-NSHDSACASA-N -1 0 296.239 2.136 20 10 CECDRM Cc1ncc(CN(C)Cc2c(F)ccc(F)c2[O-])cn1 ZINC001139685206 816081392 /nfs/dbraw/zinc/08/13/92/816081392.db2.gz AWMZJOIWGZGGOJ-UHFFFAOYSA-N -1 0 279.290 2.401 20 10 CECDRM [O-]c1c(F)ccc(F)c1CN1CC(Oc2cccnc2)C1 ZINC001139683352 816082004 /nfs/dbraw/zinc/08/20/04/816082004.db2.gz LTXZTXCUUYYCDI-UHFFFAOYSA-N -1 0 292.285 2.329 20 10 CECDRM [O-]c1c(F)ccc(F)c1CN1CC[C@@]12CCOC2 ZINC001139686589 816083697 /nfs/dbraw/zinc/08/36/97/816083697.db2.gz BNLOTAPIRWRHKX-ZDUSSCGKSA-N 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